7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene

C30H34N+ — CID 123482755

IUPAC7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)(CC)CCc1cc2ccccc2cc1-3
InChIInChI=1S/C30H34N/c1-4-7-11-22-14-10-15-27-26(22)17-19-31-29(27)28-21-24-13-9-8-12-23(24)20-25(28)16-18-30(31,5-2)6-3/h8-10,12-15,17,19-21H,4-7,11,16,18H2,1-3H3/q+1
InChIKeyDVANLNVSKUFUQW-UHFFFAOYSA-N
MW408.61 g/mol
LogP7.75
Rot. Bonds5

About 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene

7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene (PubChem CID 123482755) has the molecular formula C30H34N+ and a molecular weight of 408.61 g/mol. Its IUPAC name is 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene.

Molecular Properties

Compound Name7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
PubChem CID123482755
Molecular FormulaC30H34N+
Molecular Weight408.61 g/mol
Exact Mass408.27
IUPAC Name7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)(CC)CCc1cc2ccccc2cc1-3
InChIInChI=1S/C30H34N/c1-4-7-11-22-14-10-15-27-26(22)17-19-31-29(27)28-21-24-13-9-8-12-23(24)20-25(28)16-18-30(31,5-2)6-3/h8-10,12-15,17,19-21H,4-7,11,16,18H2,1-3H3/q+1
InChIKeyDVANLNVSKUFUQW-UHFFFAOYSA-N
XLogP7.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene with MolForge

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Related Compounds

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CID 142087052
azane;1-butylnaphthalene;methane
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CID 123151022
2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123959980
8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
CID 90962561
4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
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1-tetradecylnaphthalene
CID 14402128
potassium;hydride;1-octylnaphthalene
CID 173443599
1-dodecylpentacene
CID 141370235
2-butyl-1-(2-butylnaphthalen-1-yl)naphthalene
CID 59129933
lithium;1-hexylanthracene;hydride
CID 174350658

Frequently Asked Questions

What is the IUPAC name of 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene?
The IUPAC name of 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene (CID 123482755) is 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene.
What is the SMILES notation for 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene?
The canonical SMILES for 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene is CCCCc1cccc2c3[n+](ccc12)C(CC)(CC)CCc1cc2ccccc2cc1-3.
What is the InChIKey of 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene?
The InChIKey is DVANLNVSKUFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N/c1-4-7-11-22-14-10-15-27-26(22)17-19-31-29(27)28-21-24-13-9-8-12-23(24)20-25(28)16-18-30(31,5-2)6-3/h8-10,12-15,17,19-21H,4-7,11,16,18H2,1-3H3/q+1.
What are the key properties of 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene?
7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene has a molecular weight of 408.61 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene is sourced from PubChem (CID 123482755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).